29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene

C71H61BN2 — CID 174142396

About 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene

29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene (PubChem CID 174142396) has the molecular formula C71H61BN2 and a molecular weight of 953.10 g/mol. Its IUPAC name is 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene
• PubChem CID: 174142396
• Molecular Formula: C71H61BN2
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.49
• IUPAC Name: 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene
• SMILES: CC1(c2ccc3c(c2)c2cc(C4(C)CC=C5CC5C4)cc4c2n3-c2c3c(cc5c2B4N(c2ccc(-c4ccccc4)cc2)c2cc4c(cc2-5)C(C)(C)c2ccccc2C4(C)C)-c2ccccc2C3)CC=C2CC2C1
• InChI: InChI=1S/C71H61BN2/c1-68(2)58-18-12-13-19-59(58)69(3,4)61-38-64-54(37-60(61)68)55-36-52-51-17-11-10-16-45(51)32-56(52)67-65(55)72(74(64)50-23-20-42(21-24-50)41-14-8-7-9-15-41)62-35-49(71(6)29-27-44-31-47(44)40-71)34-57-53-33-48(22-25-63(53)73(67)66(57)62)70(5)28-26-43-30-46(43)39-70/h7-27,33-38,46-47H,28-32,39-40H2,1-6H3
• InChIKey: BDGIALCAVPGSFB-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.10
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

The IUPAC name of 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene (CID 174142396) is 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene.

What is the SMILES notation for 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

The canonical SMILES for 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene is CC1(c2ccc3c(c2)c2cc(C4(C)CC=C5CC5C4)cc4c2n3-c2c3c(cc5c2B4N(c2ccc(-c4ccccc4)cc2)c2cc4c(cc2-5)C(C)(C)c2ccccc2C4(C)C)-c2ccccc2C3)CC=C2CC2C1.

What is the InChIKey of 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

The InChIKey is BDGIALCAVPGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H61BN2/c1-68(2)58-18-12-13-19-59(58)69(3,4)61-38-64-54(37-60(61)68)55-36-52-51-17-11-10-16-45(51)32-56(52)67-65(55)72(74(64)50-23-20-42(21-24-50)41-14-8-7-9-15-41)62-35-49(71(6)29-27-44-31-47(44)40-71)34-57-53-33-48(22-25-63(53)73(67)66(57)62)70(5)28-26-43-30-46(43)39-70/h7-27,33-38,46-47H,28-32,39-40H2,1-6H3.

What are the key properties of 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene has a molecular weight of 953.10 g/mol, XLogP of 16.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 29,29,36,36-tetramethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174142396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).